GENERAL INFO

Title: c5ab-ene-prea2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320675
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C18H23NO7Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1391.14356788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 1.7424 -2.3354 3.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5390 -155.0358 -144.0917 2.4870 -4.6899 2.8463

JOB |

Energies

Energy Value Units
SCF Done: -1391.14356788 Eh
Zero-point correction 0.394395 Eh
Thermal correction to Energy 0.423197 Eh
Thermal correction to Enthalpy 0.424141 Eh
Thermal correction to Gibbs Free Energy 0.332823 Eh
Sum of electronic and zero-point Energies -1390.749173 Eh
Sum of electronic and thermal Energies -1390.720371 Eh
Sum of electronic and thermal Enthalpies -1390.719427 Eh
Sum of electronic and thermal Free Energies -1390.810745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 1.7424 -2.3354 3.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5389 -155.0358 -144.0917 2.4870 -4.6899 2.8463

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